10,13-dimethyl-17-(5-methylhexyl)-3-phenylsulfanyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

C32H48S — CID 156542683

About 10,13-dimethyl-17-(5-methylhexyl)-3-phenylsulfanyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

10,13-dimethyl-17-(5-methylhexyl)-3-phenylsulfanyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 156542683) has the molecular formula C32H48S and a molecular weight of 464.80 g/mol. Its IUPAC name is 10,13-dimethyl-17-(5-methylhexyl)-3-phenylsulfanyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

• Compound Name: 10,13-dimethyl-17-(5-methylhexyl)-3-phenylsulfanyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
• PubChem CID: 156542683
• Molecular Formula: C32H48S
• Molecular Weight: 464.80 g/mol
• Exact Mass: 464.35
• IUPAC Name: 10,13-dimethyl-17-(5-methylhexyl)-3-phenylsulfanyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
• SMILES: CC(C)CCCCC1CCC2C3CC=C4CC(Sc5ccccc5)CCC4(C)C3CCC12C
• InChI: InChI=1S/C32H48S/c1-23(2)10-8-9-11-24-15-17-29-28-16-14-25-22-27(33-26-12-6-5-7-13-26)18-20-32(25,4)30(28)19-21-31(24,29)3/h5-7,12-14,23-24,27-30H,8-11,15-22H2,1-4H3
• InChIKey: GBMGQSISDPZEGG-UHFFFAOYSA-N
• XLogP: 9.94
• TPSA: 0.00 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.80
LogP ≤ 5	9.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10,13-dimethyl-17-(5-methylhexyl)-3-phenylsulfanyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?

The IUPAC name of 10,13-dimethyl-17-(5-methylhexyl)-3-phenylsulfanyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (CID 156542683) is 10,13-dimethyl-17-(5-methylhexyl)-3-phenylsulfanyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.

What is the SMILES notation for 10,13-dimethyl-17-(5-methylhexyl)-3-phenylsulfanyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?

The canonical SMILES for 10,13-dimethyl-17-(5-methylhexyl)-3-phenylsulfanyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is CC(C)CCCCC1CCC2C3CC=C4CC(Sc5ccccc5)CCC4(C)C3CCC12C.

What is the InChIKey of 10,13-dimethyl-17-(5-methylhexyl)-3-phenylsulfanyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?

The InChIKey is GBMGQSISDPZEGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48S/c1-23(2)10-8-9-11-24-15-17-29-28-16-14-25-22-27(33-26-12-6-5-7-13-26)18-20-32(25,4)30(28)19-21-31(24,29)3/h5-7,12-14,23-24,27-30H,8-11,15-22H2,1-4H3.

What are the key properties of 10,13-dimethyl-17-(5-methylhexyl)-3-phenylsulfanyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?

10,13-dimethyl-17-(5-methylhexyl)-3-phenylsulfanyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 464.80 g/mol, XLogP of 9.94, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 10,13-dimethyl-17-(5-methylhexyl)-3-phenylsulfanyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 156542683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).